8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 548191
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H23N5O3/c26-17-5-7-20(13-25(17)11-15-4-1-2-8-22-15)6-3-9-24(12-20)19(28)16-10-21-14-23-18(16)27/h1-2,4,8,10,14H,3,5-7,9,11-13H2,(H,21,23,27)
• InChIKey: BUPHKBVEWULDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-oxo-3H-pyrimidine-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.153499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7191836
• LogD (pH = 7.4): -0.7083558
• Log P: -0.70140666
• 摩尔折射率: 101.4907 cm^3
• 极化性: 39.02114 Å^3
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.79
• LOG S: -0.46
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3